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file | atom_labels.cc |
| Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label().
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file | atom_labels.h [code] |
| Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label().
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file | barrier.c |
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file | barrier.h [code] |
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file | csr_matrix.cc |
| Compressed sparse row (CSR) matrix functionality.
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file | csr_matrix.h [code] |
| Compressed sparse row (CSR) matrix functionality.
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file | machine_epsilon.cc |
| Functionality for determining an approximate value of the "machine epsilon" – the smallest number that can be added to 1 giving a result different from 1, using the ergo_real floating-point type.
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file | machine_epsilon.h [code] |
| Functionality for determining an approximate value of the "machine epsilon" – the smallest number that can be added to 1 giving a result different from 1, using the ergo_real floating-point type.
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file | matrix_algebra.cc |
| A few matrix algebra routines for dense matrices.
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file | matrix_algebra.h [code] |
| A few matrix algebra routines for dense matrices.
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file | memorymanag.cc |
| Memory allocation/deallocation routines.
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file | memorymanag.h [code] |
| Memory allocation/deallocation routines.
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file | molecule.cc |
| Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.
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file | molecule.h [code] |
| Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.
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file | output.cc |
| Functionality for writing output messages to a text file.
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file | output.h [code] |
| Functionality for writing output messages to a text file.
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file | pi.h [code] |
| Constants for the number pi and some related numbers like sqrt(pi).
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file | polydegree.h [code] |
| Constant determining which kinds of Gaussian basis functions are allowed; s, p, d, f, etc.
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file | realtype.h [code] |
| Definition of the main floating-point datatype used; the ergo_real type.
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file | solve_lin_eq_syst.cc |
| Functionality for solving linear equation systems.
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file | solve_lin_eq_syst.h [code] |
| Functionality for solving linear equation systems.
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file | units.h [code] |
| Constants for conversion between units for some common units like Angstrom, electron-volt (eV), Kelvin etc.
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file | utilities.cc |
| Basic OS access utilities.
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file | utilities.h [code] |
| Basic OS access utilities.
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file | xyz_file_parser.cc |
| Functionality for parsing a file in xyz file format, storing the result as a molecule object.
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file | xyz_file_parser.h [code] |
| Functionality for parsing a file in xyz file format, storing the result as a molecule object.
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